3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192958
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCOC)O)C(=O)c1ccc(cc1)C
• Canonical SMILES: COCCCN1C(c2ccc(c(c2)OC)O)C(=C(C1=O)O)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6/c1-14-5-7-15(8-6-14)21(26)19-20(16-9-10-17(25)18(13-16)30-3)24(11-4-12-29-2)23(28)22(19)27/h5-10,13,20,25,27H,4,11-12H2,1-3H3
• InChIKey: SHDXRPFOIJCMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164248868
• PubChem CID: 5767774

CALCULATED PROPERTIES

• Acid pKa: 6.8523383
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2989655
• LogD (pH = 7.4): 1.6612824
• Log P: 2.3178422
• Molar Refractivity: 113.5546 cm^3
• Polarizability: 43.00362 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds